A bird’s-eye view on J-ICE

The growth in complexity of quantum mechanical software packages for modelling the physicochemical properties of crystalline materials may hinder their usability by the vast majority of non-specialized users. Consequently, a free operating-system-independent graphical user interface (GUI) has been developed to drive the most common simulation packages for treating both molecules and solids. In order to maintain maximum portability and graphical efficiency, the popular molecular graphics engine Jmol, written in the portable Java language, has been combined with a specialized GUI encoded in HTML and JavaScript. This framework, called J-ICE, allows users to visualize, build and manipulate complex input or output results (derived from modelling) entirely via a web server, i.e. without the burden of installing complex packages. This solution also dramatically speeds up both the development procedure and bug fixing.

J-ICE can deal with CASTEP, CRYSTAL, Gaussian09, GROMACS, Quantum ESPRESSO, VASP, Wien2k, FHI-aim, CIF, PDB and many others formats. More details and info are available here.

If you feel this short explanation is not enough read the JICE-paper


In the future we intend to expand our interface towards the analysis of crystallographic and electronic properties, now “easily” achievable with most of the current simulation packages. This is not an easy task, as simulation packages evolve continuously.